Mrv1909 01292018382D 174173 0 0 0 0 999 V2000 -4.1261 -10.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3636 -9.3088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -10.0232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3636 -10.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -11.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1261 -11.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 -12.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 -12.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 -9.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 -10.7378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1886 -9.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1886 -7.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6012 -8.5943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4241 -8.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8366 -9.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4241 -10.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6616 -9.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6012 -10.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6012 -7.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6012 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0 0 0 0 0 4.9490 -4.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -2.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -1.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -0.0169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 -0.7325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0115 -0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4241 -1.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -1.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6616 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -2.8736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 -2.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 1.4086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 0.6985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7115 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 -0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 -0.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 1.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 2.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 2.1241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0115 2.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4241 1.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0115 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 1.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 3.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 4.2664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 4.2664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1865 4.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0115 4.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4241 4.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4241 5.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0115 3.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 4.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 4.2664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 4.9808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2990 5.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 6.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 7.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 6.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 5.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 4.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 3.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 3.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5619 2.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 2.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 3.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 2.3844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 4.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 5.2926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 4.8801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5308 5.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 4.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 5.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 3.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 6.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 6.1176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 6.5301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1836 7.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 7.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 7.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 8.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 6.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 6.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 7.8666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 7.3551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9597 7.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 8.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 9.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 9.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 6.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 9.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 9.6295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 10.0997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0873 10.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 11.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 10.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 10.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7127 10.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 10.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 9.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5262 8.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 8.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 8.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6697 8.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3842 8.8044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7127 10.9247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 12.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 13 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 11 18 2 0 0 0 0 21 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 19 26 2 0 0 0 0 29 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 27 34 2 0 0 0 0 37 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 35 42 2 0 0 0 0 45 44 1 6 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 43 51 2 0 0 0 0 54 53 1 6 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 52 59 2 0 0 0 0 62 61 1 1 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 60 67 2 0 0 0 0 70 69 1 6 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 68 75 2 0 0 0 0 78 77 1 1 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 76 83 2 0 0 0 0 86 85 1 1 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 84 92 2 0 0 0 0 95 94 1 6 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 97 99 1 0 0 0 0 93100 2 0 0 0 0 103102 1 1 0 0 0 101103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 105107 1 0 0 0 0 101108 2 0 0 0 0 111110 1 1 0 0 0 109111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 113115 1 0 0 0 0 109116 2 0 0 0 0 119118 1 1 0 0 0 117119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 121123 1 0 0 0 0 117124 2 0 0 0 0 127126 1 6 0 0 0 125127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 125133 2 0 0 0 0 136135 1 6 0 0 0 134136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 138140 1 0 0 0 0 134141 2 0 0 0 0 144143 1 1 0 0 0 142144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 146148 1 0 0 0 0 142149 2 0 0 0 0 152151 1 6 0 0 0 150152 1 0 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 154156 1 0 0 0 0 150157 2 0 0 0 0 160159 1 1 0 0 0 158160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 162163 1 0 0 0 0 158164 2 0 0 0 0 167166 1 6 0 0 0 165167 1 0 0 0 0 167168 1 0 0 0 0 168169 1 0 0 0 0 169170 1 0 0 0 0 170171 1 0 0 0 0 171172 1 0 0 0 0 165173 2 0 0 0 0 159165 1 0 0 0 0 151158 1 0 0 0 0 143150 1 0 0 0 0 135142 1 0 0 0 0 126134 1 0 0 0 0 118125 1 0 0 0 0 110117 1 0 0 0 0 102109 1 0 0 0 0 94101 1 0 0 0 0 85 93 1 0 0 0 0 77 84 1 0 0 0 0 69 76 1 0 0 0 0 61 68 1 0 0 0 0 53 60 1 0 0 0 0 44 52 1 0 0 0 0 36 43 1 0 0 0 0 28 35 1 0 0 0 0 20 27 1 0 0 0 0 12 19 1 0 0 0 0 2 11 1 0 0 0 0 162174 1 0 0 0 0 M END > DB11332 > drugbank > CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O > InChI=1S/C126H238N26O22/c1-69(2)53-90(137-106(153)85(132)43-33-38-48-127)114(161)145-98(61-77(17)18)122(169)149-99(62-78(19)20)118(165)141-91(54-70(3)4)110(157)133-86(44-34-39-49-128)107(154)138-95(58-74(11)12)115(162)146-103(66-82(27)28)123(170)150-100(63-79(21)22)119(166)142-92(55-71(5)6)111(158)134-87(45-35-40-50-129)108(155)139-96(59-75(13)14)116(163)147-104(67-83(29)30)124(171)151-101(64-80(23)24)120(167)143-93(56-72(7)8)112(159)135-88(46-36-41-51-130)109(156)140-97(60-76(15)16)117(164)148-105(68-84(31)32)125(172)152-102(65-81(25)26)121(168)144-94(57-73(9)10)113(160)136-89(126(173)174)47-37-42-52-131/h69-105H,33-68,127-132H2,1-32H3,(H,133,157)(H,134,158)(H,135,159)(H,136,160)(H,137,153)(H,138,154)(H,139,155)(H,140,156)(H,141,165)(H,142,166)(H,143,167)(H,144,168)(H,145,161)(H,146,162)(H,147,163)(H,148,164)(H,149,169)(H,150,170)(H,151,171)(H,152,172)(H,173,174)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-/m0/s1 > QSIRXSYRKZHJHX-TWXHAJHVSA-N > C126H238N26O22 > 2469.45 > 2467.830403408 > 28 > 412 > 4.927641029226586 > 283.92759484904025 > 0 > 27 > 0 > 0 > (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]hexanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]hexanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]hexanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]hexanoic acid > -0.37 > 5.443623068075439 > -5.30 > 0 > 5 > 0 > 5 > 13.749341257152306 > 3.678630050741461 > 10.904795038485826 > 775.4199999999998 > 671.7839000000002 > 93 > 0 > 1.25e-02 g/l > fidaxomicin > 0 > DB11332 > DB05534 > approved > Sinapultide > Sinapultida; Sinapultide; Sinapultidum > Surfaxin > AEROSURF $$$$